Density functional theory basis set convergence of sulfuric acid-containing molecular clusters

Nanna Myllys, Jonas Elm, Theo Kurten

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

Alkuperäiskielienglanti
LehtiComputational and Theoretical Chemistry
Vuosikerta1098
Sivut1-12
Sivumäärä12
ISSN2210-271X
DOI - pysyväislinkit
TilaJulkaistu - 15 joulukuuta 2016
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

  • 116 Kemia

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@article{51a9783262a3403f84ca0299358c703b,
title = "Density functional theory basis set convergence of sulfuric acid-containing molecular clusters",
keywords = "Basis set convergence, Density functional theory, Molecular clusters, CONSISTENT BASIS-SETS, GAUSSIAN-BASIS SETS, AUTOXIDATION PRODUCT C6H8O7, WAVE-FUNCTIONS, POLARIZATION-CONSISTENT, ORBITAL METHODS, DISPERSION CORRECTIONS, ORGANIC-MOLECULES, EARTHS ATMOSPHERE, BINDING-ENERGIES, 116 Chemical sciences",
author = "Nanna Myllys and Jonas Elm and Theo Kurten",
year = "2016",
month = "12",
day = "15",
doi = "10.1016/j.comptc.2016.10.015",
language = "English",
volume = "1098",
pages = "1--12",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier Scientific Publ. Co",

}

Density functional theory basis set convergence of sulfuric acid-containing molecular clusters. / Myllys, Nanna; Elm, Jonas; Kurten, Theo.

julkaisussa: Computational and Theoretical Chemistry, Vuosikerta 1098, 15.12.2016, s. 1-12.

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

TY - JOUR

T1 - Density functional theory basis set convergence of sulfuric acid-containing molecular clusters

AU - Myllys, Nanna

AU - Elm, Jonas

AU - Kurten, Theo

PY - 2016/12/15

Y1 - 2016/12/15

KW - Basis set convergence

KW - Density functional theory

KW - Molecular clusters

KW - CONSISTENT BASIS-SETS

KW - GAUSSIAN-BASIS SETS

KW - AUTOXIDATION PRODUCT C6H8O7

KW - WAVE-FUNCTIONS

KW - POLARIZATION-CONSISTENT

KW - ORBITAL METHODS

KW - DISPERSION CORRECTIONS

KW - ORGANIC-MOLECULES

KW - EARTHS ATMOSPHERE

KW - BINDING-ENERGIES

KW - 116 Chemical sciences

U2 - 10.1016/j.comptc.2016.10.015

DO - 10.1016/j.comptc.2016.10.015

M3 - Article

VL - 1098

SP - 1

EP - 12

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -